Temephos_CONF152_octanol

Title:	Temephos_CONF152_octanol
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392564
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF152_octanol
S	-0.074734	-3.462721	-0.117039
S	-5.154178	1.195948	-1.538899
S	3.817835	2.211156	-0.609313
P	-5.404883	0.985206	0.349347
P	5.284230	1.029027	-0.264371
O	-4.083399	0.679101	1.228410
O	5.036945	-0.536927	-0.585152
O	-6.358973	-0.192465	0.832466
O	-5.992447	2.228341	1.150538
O	6.631452	1.284101	-1.070909
O	5.821510	0.925442	1.230116
C	-1.243896	-2.187239	0.264674
C	1.439835	-2.554193	-0.236577
C	-3.165584	-0.286563	0.870200
C	3.831231	-1.178422	-0.444021
C	-2.334685	-2.521597	1.061263
C	2.144323	-2.556910	-1.433568
C	-1.128715	-0.892353	-0.233198
C	1.950890	-1.869826	0.863059
C	-3.305621	-1.575974	1.354976
C	3.345886	-1.871688	-1.538926
C	-2.083812	0.061570	0.076948
C	3.140664	-1.170565	0.761094
C	-7.555984	-0.528936	0.122090
C	-5.535381	3.561575	0.902437
C	6.620061	1.642815	-2.456244
C	6.091046	2.103909	1.999351
H	-2.430866	-3.520346	1.468531
H	1.753654	-3.081536	-2.295615
H	-0.292741	-0.613630	-0.861378
H	1.418629	-1.873540	1.805511
H	-4.145170	-1.839795	1.984895
H	3.894788	-1.869448	-2.471799
H	-1.982687	1.071927	-0.297022
H	3.531918	-0.650097	1.625613
H	-7.963865	-1.412814	0.605914
H	-7.343038	-0.757037	-0.922169
H	-8.285758	0.278922	0.176646
H	-5.680465	3.839380	-0.141766
H	-6.132231	4.215714	1.532905
H	-4.483127	3.674048	1.165697
H	6.176118	0.854959	-3.065532
H	6.078235	2.574930	-2.615860
H	7.658363	1.776833	-2.748860
H	5.211377	2.745368	2.057945
H	6.355807	1.768361	2.998738
H	6.924595	2.665687	1.577395

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.770207
S1	C12	1.771863
S2	P4	1.916439
S3	P5	1.914870
P4	O8	1.590786
P4	O6	1.616407
P4	O9	1.591390
P5	O11	1.591506
P5	O10	1.590778
P5	O7	1.617486
O6	C14	1.379567
O7	C15	1.373019
O8	C24	1.432020
O9	C25	1.431075
O10	C26	1.431069
O11	C27	1.432884
C12	C18	1.392075
C12	C16	1.391463
C13	C19	1.392385
C13	C17	1.388920
C14	C20	1.384630
C14	C22	1.385885
C15	C23	1.388973
C15	C21	1.383833
C16	H28	1.082875
C16	C20	1.386790
C17	C21	1.387221
C17	H29	1.082118
C18	H30	1.082196
C18	C22	1.385052
C19	C23	1.383808
C19	H31	1.082373
C20	H32	1.082239
C21	H33	1.082382
C22	H34	1.082082
C23	H35	1.082294
C24	H36	1.087057
C24	H37	1.089887
C24	H38	1.090037
C25	H41	1.090502
C25	H40	1.087022
C25	H39	1.090222
C26	H42	1.090429
C26	H44	1.087040
C26	H43	1.089904
C27	H47	1.090158
C27	H46	1.086952
C27	H45	1.090285

Solvation input


CPCM Dielectric	-0.03057753Eh
Parameters:
Epsilon	9.8629
Refrac	1.4295
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.6280
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.73688803	Eh
Nuclear Repulsion	3291.88694632	Eh
Electronic Energy	-6242.62383436	Eh
One Electron Energy	-10615.74183148	Eh
Two Electron Energy	4373.11799713	Eh
Potential Energy	-5893.29742681	Eh
Kinetic Energy	2942.56053877	Eh
Virial Ratio	2.00277865
Dispersion correction	-0.023165792	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	0.60379	0.10895	0.71274
y	7.55292	-6.77821	0.77471
z	1.53520	-0.91864	0.61656
μ [Debye]			3.10092

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.73688803	Eh
Final Single Point Energy	-2950.76005383
CPCM Dielectric	-0.03057753	Eh
Nuclear Repulsion	3291.88694632	Eh
Dispersion correction	-0.023165792	Eh

Report data

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